Computer simulation of electrodeposition: hybrid of molecular dynamics and Monte Carlo

Abstract

In this paper, we propose a hybrid method of molecular dynamics (MD) and Monte Carlo (MC) for the simulation of thin film growth with electrodeposition. In this method, we simulate the dynamics of particles by the MD method, while the reactions of the deposition are realized by the MC method. Two reactions are taken into account, that is, adsorption and desorption, which are treated as changes in the species of the particles. When adsorption occurs, one of the metal ions near the surface changes to a metal atom. Desorption is the reverse process. We performed the simulation using a simple model for the solution–electrode interface, consisting of metal atoms, metal ions, anions and solvent particles. The correlation between the surface structure and the deposition condition is investigated.

Keywords:

• Molecular dynamics
• Monte Carlo
• Hybrid simulation
• Electrodeposition